1-[1-[4-(dimethylamino)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-2-iodo-2-methylpropan-1-one

C19H27IN2O — CID 144774513

IUPAC1-[1-[4-(dimethylamino)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-2-iodo-2-methylpropan-1-one
SMILESCN(C)c1ccc(N2C=C(C(=O)C(C)(C)I)C(C)(C)CC2)cc1
InChIInChI=1S/C19H27IN2O/c1-18(2)11-12-22(13-16(18)17(23)19(3,4)20)15-9-7-14(8-10-15)21(5)6/h7-10,13H,11-12H2,1-6H3
InChIKeyHRYKVVXEAYMNLZ-UHFFFAOYSA-N
MW426.34 g/mol
LogP4.66
Rot. Bonds4

About 1-[1-[4-(dimethylamino)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-2-iodo-2-methylpropan-1-one

1-[1-[4-(dimethylamino)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-2-iodo-2-methylpropan-1-one (PubChem CID 144774513) has the molecular formula C19H27IN2O and a molecular weight of 426.34 g/mol. Its IUPAC name is 1-[1-[4-(dimethylamino)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-2-iodo-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[1-[4-(dimethylamino)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-2-iodo-2-methylpropan-1-one
PubChem CID144774513
Molecular FormulaC19H27IN2O
Molecular Weight426.34 g/mol
Exact Mass426.12
IUPAC Name1-[1-[4-(dimethylamino)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-2-iodo-2-methylpropan-1-one
SMILESCN(C)c1ccc(N2C=C(C(=O)C(C)(C)I)C(C)(C)CC2)cc1
InChIInChI=1S/C19H27IN2O/c1-18(2)11-12-22(13-16(18)17(23)19(3,4)20)15-9-7-14(8-10-15)21(5)6/h7-10,13H,11-12H2,1-6H3
InChIKeyHRYKVVXEAYMNLZ-UHFFFAOYSA-N
XLogP4.66
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[4-(dimethylamino)phenyl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80718582
CID 69397190
CID 69397190
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
4-[4-(dimethylamino)benzoyl]-3,3-dimethylpiperazin-2-one
CID 63606700
1-[4-(dimethylamino)benzoyl]-3-methylpiperidine-3-carboxylic acid
CID 63133492
[4-(dimethylamino)phenyl]-(4-morpholin-4-ylphenyl)methanone
CID 101130657
4-(aminomethyl)-1-[4-(dimethylamino)phenyl]piperidin-4-ol
CID 82297182
2-[bis(2-hydroxypropan-2-yl)amino]propan-2-ol;4-(dimethylamino)benzoic acid
CID 174923896
[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 113078761
2-[1-tert-butyl-5-[4-[4-[4-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl)phenyl]piperazin-1-yl]benzoyl]-4,4-dimethyl-2,3-dihydropyridin-3-yl]ethyl 2-(4,4-dimethyl-1-phenyl-2,3-dihydropyridin-5-yl)-2-oxoacetate
CID 134577541
2-[4-(dimethylamino)phenyl]-2-piperidin-1-ylpropanoic acid
CID 60965033
[4-(dimethylamino)phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261919

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(dimethylamino)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-2-iodo-2-methylpropan-1-one?
The IUPAC name of 1-[1-[4-(dimethylamino)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-2-iodo-2-methylpropan-1-one (CID 144774513) is 1-[1-[4-(dimethylamino)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-2-iodo-2-methylpropan-1-one.
What is the SMILES notation for 1-[1-[4-(dimethylamino)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-2-iodo-2-methylpropan-1-one?
The canonical SMILES for 1-[1-[4-(dimethylamino)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-2-iodo-2-methylpropan-1-one is CN(C)c1ccc(N2C=C(C(=O)C(C)(C)I)C(C)(C)CC2)cc1.
What is the InChIKey of 1-[1-[4-(dimethylamino)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-2-iodo-2-methylpropan-1-one?
The InChIKey is HRYKVVXEAYMNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27IN2O/c1-18(2)11-12-22(13-16(18)17(23)19(3,4)20)15-9-7-14(8-10-15)21(5)6/h7-10,13H,11-12H2,1-6H3.
What are the key properties of 1-[1-[4-(dimethylamino)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-2-iodo-2-methylpropan-1-one?
1-[1-[4-(dimethylamino)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-2-iodo-2-methylpropan-1-one has a molecular weight of 426.34 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(dimethylamino)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-2-iodo-2-methylpropan-1-one is sourced from PubChem (CID 144774513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).